CID 261166

Lignan

Structural Information

Molecular Formula
C25H30O8
SMILES
CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C
InChI
InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3
InChIKey
PEIBIXYUYBVLDS-UHFFFAOYSA-N
Compound name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8133
References

18217
Patents

458.19406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.201336 206.2
[M+Na]+ 481.183278 214.0
[M-H]- 457.186784 214.1
[M+NH4]+ 476.227883 216.5
[M+K]+ 497.157218 213.4
[M+H-H2O]+ 441.191320 196.9
[M+HCOO]- 503.192261 223.9
[M+CH3COO]- 517.207911 240.1
[M+Na-2H]- 479.168726 203.3
[M]+ 458.19351142 217.8
[M]- 458.19460858 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.